Computational study on the roles of amino acid residues in the active site formation mechanism of blue-light photoreceptors
Abstract
To examine the functional roles of the active site methionine (M-site) and glutamic acid (E-site) residues of blue-light photoreceptors, we performed in silico mutation at the M-site in a systematic manner and focused on the hydrogen bonding between the E-site and the substrate: the cyclobutane–pyrimidine dimer (CPD). Fragment molecular orbital calculations with electron correlations demonstrated that substitution of the M-site methionine with either alanine or glutamine always destabilizes the interaction energy between the E-site and the CPD by more than 12.0 kcal/mol, indicating that the methionine and glutamic acid residues cooperatively facilitate the enzymatic reaction in the active site.
Journal
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- Chemical Physics Letters
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Chemical Physics Letters 633 247-251, 2015-07-16
Elsevier BV
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Details 詳細情報について
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- CRID
- 1050564285791777792
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- NII Article ID
- 120005853265
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- ISSN
- 00092614
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- HANDLE
- 2433/217083
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- Text Lang
- en
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- Article Type
- journal article
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- Data Source
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- IRDB
- CiNii Articles